CID 208923

Ensaculin hydrochloride

Structural Information

Molecular Formula
C26H32N2O5
SMILES
CC1=C(C(=O)OC2=CC(=C(C=C12)OCCCN3CCN(CC3)C4=CC=CC=C4OC)OC)C
InChI
InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3
InChIKey
FQELZLMTAPJJOL-UHFFFAOYSA-N
Compound name
7-methoxy-6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3,4-dimethylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

255
Patents

452.2311 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.23838 214.9
[M+Na]+ 475.22032 221.4
[M-H]- 451.22382 222.7
[M+NH4]+ 470.26492 220.3
[M+K]+ 491.19426 217.8
[M+H-H2O]+ 435.22836 201.8
[M+HCOO]- 497.22930 228.6
[M+CH3COO]- 511.24495 236.2
[M+Na-2H]- 473.20577 214.2
[M]+ 452.23055 219.9
[M]- 452.23165 219.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe